CID 122163167

6-[3-(2-chloroacetyl)-2,5-dimethyl-1h-pyrrol-1-yl]hexanoic acid

Structural Information

Molecular Formula
C14H20ClNO3
SMILES
CC1=CC(=C(N1CCCCCC(=O)O)C)C(=O)CCl
InChI
InChI=1S/C14H20ClNO3/c1-10-8-12(13(17)9-15)11(2)16(10)7-5-3-4-6-14(18)19/h8H,3-7,9H2,1-2H3,(H,18,19)
InChIKey
NJEVSZDVIPUYAD-UHFFFAOYSA-N
Compound name
6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11316 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.120436 165.6
[M+Na]+ 308.102378 173.8
[M-H]- 284.105884 166.5
[M+NH4]+ 303.146983 182.5
[M+K]+ 324.076318 169.1
[M+H-H2O]+ 268.110420 160.1
[M+HCOO]- 330.111361 180.9
[M+CH3COO]- 344.127011 199.7
[M+Na-2H]- 306.087826 163.6
[M]+ 285.11261142 171.3
[M]- 285.11370858 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.